Table of Contents
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Program
Our workshop in Heidelberg will be from Monday morning the 7-th of October 2019 to Friday the 11-th at lunch time. The program includes alternating theory sessions with lectures and hands-on tutorials. We expect participants to arrive on Sunday evening (or Monday morning early) and leave on Friday.
| ------------------ | Sunday 6-10-2019 --------------------------- | Monday 7-10-2019 --------------------------------- | Tuesday 8-10-2019 --------------------------------- | Wednesday 9-10-2019 --------------------------------- | Thursday 10-10-2019 --------------------------------- | Friday 11-10-2019 --------------------------------- |
|---|---|---|---|---|---|---|
| 9:00 - 10:30 | Lecture F. de Groot / R. Green Introduction to core level spectroscopy and theoretical models. Spectroscopy types, edges, level of theory Background literature Powerpoints | Lecture F. de Groot Charge transfer multiplet theory (Ligand field theory) and core level spectroscopy Background literature Powerpoints Codes CTM4XAS CTM4DOC Quanty4RIXS | Lecture A. Juhin Density functional theory and K-edges Background literature Powerpoints | Lecture A. Juhin Polarization and dichroism Background literature Powerpoints | Lecture M. W. Haverkort Multi-scale modelling of RIXS. Background literature Powerpoints |
|
| 10:30 - 11:00 | Coffee | Coffee | Coffee | Coffee | Coffee | |
| 11:00 - 12:30 | Hands-on tutorials Introduction to Quanty, a many-body script language. (Orbitals, Slater-determinants, many-particle eigenstates, configuration interaction, restricted active space, Green’s functions, Self energy) Background literature Lua Reference Manual Powerpoints Tutorials | Hands-on tutorials Ligand field theory Powerpoints Tutorials | Hands-on tutorials Density functional theory calculation of NiO and CrF4: bands, DOS, Wannier functions, Molecular orbitals, ligand orbitals Tutorials | Hands-on tutorials Polarization dependence and tensor formulation of XAS, RIXS and NIXS Tutorials | Hands-on tutorials Multi-scale modelling of RIXS. Magnon dispersion in NiO and EuO as seen with RIXS tutorials |
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| 12:30 - 13:30 | Lunch | Lunch | Lunch | Lunch | Lunch | |
| 13:30 - 15:00 | Lecture M.-A. Arrio Crystal-field theory and multiplets Background literature Powerpoints | Lecture M. Retegan Calculations using Crispy, a graphical interface Codes Crispy Powerpoints | Lecture M. W. Haverkort Ab initio many-body techniques Background literature Powerpoints | R. Green Double clusters. Band-structure effects in XAS and RIXS. Spectroscopy of metals, from excitons to resonances Powerpoints | Departure | |
| 15:00 - 15:30 | Coffee | Coffee | Coffee | Coffee | ||
| 15:30 - 17:00 | Hands-on tutorials Crystal-field theory: Ground-state calculations including Energy level diagram, finite temperature, magnetic susceptibility. Spectroscopy calculations including cPES, XAS, nIXS and RIXS (Tutorial continues on Tuesday.) Background literature powerpoints tutorials | Hands-on tutorials Calculations using Crispy Tutorials | Hands-on tutorials From DFT to MLFT powerpoints tutorials | Hands-on tutorials Double cluster and Anderson impurity models powerpoints tutorials |
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| Arrival | ||||||
| 18:00 - … | Free evening program | Poster session Time for the participants to present their own research. | Free evening program | Free evening program |
Posters
Feel free to bring your poster on Monday morning and place it on one of the walls of our institute.
